[CP2K-user] [CP2K:18598] Na forces does not converge with plane wave cutoff

[Krack Matthias]

Hi Niamh

It is known that there can be issues with the Na GTH-PBE-q9. Could you try this<https://github.com/cp2k/cp2k-data/blob/master/potentials/GTH_rev/CP2K/PBE/Na-q9> revised GTH-PBE-q9 for Na with the same basis set(s)? Use a large cutoff (1000 Ry or better 1200 Ry) and do not apply any smoothing.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Niamh O'Neill <niamh97oneill at gmail.com>
Date: Monday, 3 April 2023 at 08:51
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18598] Na forces does not converge with plane wave cutoff
Dear cp2k developers,
I am trying to converge the forces for a Na - Cl ion pair in water with respect to the plane-wave cutoff.
I am using the TZV2P-q9 basis set with the GTH-PBE-q9 pseudopotential for Na.
There looks to be an issue with the Na forces, which fluctuate over 0.2 eV/A and do not appear to converge compared to Cl.
Are there any other settings that you suggest I should look at to try and resolve this problem?
I have attached the input files and the convergence plots.
Many thanks in advance for your help.
Best wishes,
Niamh
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3232594a-3cf7-448c-acd2-a08f22c4a9cen%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/3232594a-3cf7-448c-acd2-a08f22c4a9cen%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB08277B48B608724EB3BB4142F4929%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230403/c99efcd5/attachment.htm>